NEEMP:Options: Difference between revisions
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;<code>-h</code>, <code>--help</code> | ;<code>-h</code>, <code>--help</code> | ||
:display help page and exit | :display help page and exit. | ||
;<code>--version</code> | |||
:display version information and exit. | |||
;<code>--max-threads N</code> | |||
:use up to N threads to solve EEM system in parallel. | |||
;<code>-m</code>, ;<code>--mode</code> | |||
:set mode for NEEMP. Valid choices are: info, params, charges, cross, cover (required). | |||
;<code>--sdf-file FILE</code> | |||
:define the structural SDF file (required). | |||
;<code>--atom-types-by METHOD</code> | |||
:classify atoms according to the METHOD. Valid choices are: Element, ElemBond. | |||
;<code>--list-omitted-molecules</code> | |||
:list names of molecules for which we don't have charges or parameters loaded (mode dependent). | |||
Revision as of 10:57, 28 May 2016
This section provides a complete list of NEEMP options.
Generic options
-h,--help- display help page and exit.
--version- display version information and exit.
--max-threads N- use up to N threads to solve EEM system in parallel.
-m, ;--mode- set mode for NEEMP. Valid choices are: info, params, charges, cross, cover (required).
--sdf-file FILE- define the structural SDF file (required).
--atom-types-by METHOD- classify atoms according to the METHOD. Valid choices are: Element, ElemBond.
--list-omitted-molecules- list names of molecules for which we don't have charges or parameters loaded (mode dependent).